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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:21:41 UTC

Update Date

2023-02-21 17:17:45 UTC

HMDB ID

HMDB0012246

Secondary Accession Numbers

HMDB12246

Metabolite Identification

Common Name

Kynuramine

Description

Kynuramine belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Kynuramine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make kynuramine a potential biomarker for the consumption of these foods. Kynuramine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Kynuramine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      20.407 -10.326   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.867 -10.326   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.177 -11.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.097 -11.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.407 -15.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.177 -16.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.407 -12.994   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.867 -12.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.177 -14.327   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      20.407 -18.327   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      18.097 -14.327   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      22.717 -14.327   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3    9    8                                                  
CONECT    8    4    7   11                                                  
CONECT    9    5    7   12                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diaminopropiophenone	ChEBI
3-amino-1-(2-Aminophenyl)-1-propanone	HMDB
2,3 Diaminopropiophenone	MeSH, HMDB
2,3-Diaminopropiophenone	MeSH, HMDB

Chemical Formula

C₉H₁₂N₂O

Average Molecular Weight

164.2044

Monoisotopic Molecular Weight

164.094963016

IUPAC Name

3-amino-1-(2-aminophenyl)propan-1-one

Traditional Name

3-amino-1-(2-aminophenyl)propan-1-one

CAS Registry Number

363-36-0

SMILES

NCCC(=O)C1=C(N)C=CC=C1

InChI Identifier

InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2

InChI Key

QLPVTIQQFGWSQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Benzoyl
Aryl alkyl ketone
Aniline or substituted anilines
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Vinylogous amide
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:73472 )
primary amino compound (CHEBI:73472 )
aromatic ketone (CHEBI:73472 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012246)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.84 g/L	ALOGPS
logP	0	ALOGPS
logP	0.66	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	15.94	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.22 m³·mol⁻¹	ChemAxon
Polarizability	17.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.468	31661259
DarkChem	[M-H]-	133.446	31661259
DeepCCS	[M+H]+	138.934	30932474
DeepCCS	[M-H]-	135.509	30932474
DeepCCS	[M-2H]-	172.696	30932474
DeepCCS	[M+Na]+	148.234	30932474
AllCCS	[M+H]+	136.6	32859911
AllCCS	[M+H-H2O]+	132.3	32859911
AllCCS	[M+NH4]+	140.7	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	136.3	32859911
AllCCS	[M+Na-2H]-	137.4	32859911
AllCCS	[M+HCOO]-	138.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.74 minutes	32390414
Predicted by Siyang on May 30, 2022	9.1785 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.93 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	153.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	573.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	272.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	86.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	238.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	293.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	605.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	147.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	707.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	404.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	163.4 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kynuramine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	1797.1	Semi standard non polar	33892256
Kynuramine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	1863.8	Standard non polar	33892256
Kynuramine,1TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	2581.2	Standard polar	33892256
Kynuramine,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	1799.0	Semi standard non polar	33892256
Kynuramine,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	1929.9	Standard non polar	33892256
Kynuramine,1TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	2434.0	Standard polar	33892256
Kynuramine,2TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C	1895.1	Semi standard non polar	33892256
Kynuramine,2TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C	2024.8	Standard non polar	33892256
Kynuramine,2TMS,isomer #1	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C	2187.6	Standard polar	33892256
Kynuramine,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C	1988.2	Semi standard non polar	33892256
Kynuramine,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C	2095.3	Standard non polar	33892256
Kynuramine,2TMS,isomer #2	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C	2521.0	Standard polar	33892256
Kynuramine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C	1757.8	Semi standard non polar	33892256
Kynuramine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C	2021.0	Standard non polar	33892256
Kynuramine,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C	2240.9	Standard polar	33892256
Kynuramine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2077.5	Semi standard non polar	33892256
Kynuramine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2186.2	Standard non polar	33892256
Kynuramine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C)[Si](C)(C)C	2199.4	Standard polar	33892256
Kynuramine,3TMS,isomer #2	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	1884.6	Semi standard non polar	33892256
Kynuramine,3TMS,isomer #2	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2108.1	Standard non polar	33892256
Kynuramine,3TMS,isomer #2	C[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2084.6	Standard polar	33892256
Kynuramine,4TMS,isomer #1	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2107.3	Semi standard non polar	33892256
Kynuramine,4TMS,isomer #1	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2256.7	Standard non polar	33892256
Kynuramine,4TMS,isomer #1	C[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2055.6	Standard polar	33892256
Kynuramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	2058.0	Semi standard non polar	33892256
Kynuramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	2087.5	Standard non polar	33892256
Kynuramine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N	2651.1	Standard polar	33892256
Kynuramine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	2035.2	Semi standard non polar	33892256
Kynuramine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	2146.4	Standard non polar	33892256
Kynuramine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN	2534.5	Standard polar	33892256
Kynuramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	2346.7	Semi standard non polar	33892256
Kynuramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	2436.4	Standard non polar	33892256
Kynuramine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C	2424.1	Standard polar	33892256
Kynuramine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2422.4	Semi standard non polar	33892256
Kynuramine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2488.5	Standard non polar	33892256
Kynuramine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2590.9	Standard polar	33892256
Kynuramine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C	2216.2	Semi standard non polar	33892256
Kynuramine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C	2408.3	Standard non polar	33892256
Kynuramine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)CCN)[Si](C)(C)C(C)(C)C	2390.4	Standard polar	33892256
Kynuramine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2744.2	Semi standard non polar	33892256
Kynuramine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.7	Standard non polar	33892256
Kynuramine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2523.5	Standard polar	33892256
Kynuramine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2545.9	Semi standard non polar	33892256
Kynuramine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.4	Standard non polar	33892256
Kynuramine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2431.7	Standard polar	33892256
Kynuramine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2950.4	Semi standard non polar	33892256
Kynuramine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2951.7	Standard non polar	33892256
Kynuramine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2462.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kynuramine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-6900000000-4b022dc5c8dad6d4684a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kynuramine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 10V, Positive-QTOF	splash10-00kb-0900000000-2b05320db7cdea81b8f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 20V, Positive-QTOF	splash10-007k-1900000000-22714d7044ec74f9331b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 40V, Positive-QTOF	splash10-05ai-9700000000-3af4307ab630c2ea46ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 10V, Negative-QTOF	splash10-03di-0900000000-43dbede40f2f8a2f0806	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 20V, Negative-QTOF	splash10-03ec-3900000000-e8e6b2a112146c110a41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 40V, Negative-QTOF	splash10-0006-9500000000-6715e6dc85576ce197bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 10V, Negative-QTOF	splash10-03dj-1900000000-e6b0a78f3e1538a95f16	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 20V, Negative-QTOF	splash10-00xv-9700000000-16db2fd76f6a31759c41	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 40V, Negative-QTOF	splash10-0f6x-9000000000-048394822093ad60a3fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 10V, Positive-QTOF	splash10-00r2-0900000000-d68b0a4c7d455e07c2d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 20V, Positive-QTOF	splash10-00xs-0900000000-2e201401139e7a51c7a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kynuramine 40V, Positive-QTOF	splash10-0006-9000000000-a4fe0feaf2607cc756b0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028888

KNApSAcK ID

Not Available

Chemspider ID

9311

KEGG Compound ID

Not Available

BioCyc ID

CPD-7654

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9692

PDB ID

Not Available

ChEBI ID

73472

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Matsumoto T, Suzuki O, Furuta T, Asai M, Kurokawa Y, Nimura Y, Katsumata Y, Takahashi I: A sensitive fluorometric assay for serum monoamine oxidase with kynuramine as substrate. Clin Biochem. 1985 Apr;18(2):126-9. [PubMed:4017223 ]
Dial EJ, Clarke DE: Rat and human cardiac monoamine oxidase: a comparison with other tissues. Eur J Pharmacol. 1979 Oct 1;58(3):313-9. [PubMed:510362 ]

Showing metabocard for Kynuramine (HMDB0012246)

MOL for HMDB0012246 (Kynuramine)

3D MOL for HMDB0012246 (Kynuramine)

3D SDF for HMDB0012246 (Kynuramine)

3D-SDF for HMDB0012246 (Kynuramine)

PDB for HMDB0012246 (Kynuramine)

3D PDB for HMDB0012246 (Kynuramine)

SMILES for HMDB0012246 (Kynuramine)

INCHI for HMDB0012246 (Kynuramine)

Structure for HMDB0012246 (Kynuramine)

3D Structure for HMDB0012246 (Kynuramine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra